1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3-methyl-3-phenylpiperidine

• ChemBase编号: 593871
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCCC(C1)(C)c1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-4-26-14-13-24-19(15-17(2)22-24)20(25)23-12-8-11-21(3,16-23)18-9-6-5-7-10-18/h5-7,9-10,15H,4,8,11-14,16H2,1-3H3
• InChIKey: BAMKOILZRGZFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3-methyl-3-phenylpiperidine
• IUPAC传统名: 1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-3-methyl-3-phenylpiperidine
• 别名: 1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7873394
• LogD (pH = 7.4): 2.7874446
• Log P: 2.7874458
• 摩尔折射率: 115.201 cm^3
• 极化性: 39.627563 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -5.38
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6